Generalized principles for the descriptor-based design of supported gold catalysts

• Main Authors: Rekhi, Lavie, Trinh, Quang Thang, Prabhu, Asmee M., Choksi, Tej S.
• Other Authors: School of Chemistry, Chemical Engineering and Biotechnology
• Format: Article
• Language: English
• Published: 2024
• Subjects: Chemistry; Density functional theory; Metal-support interactions
• Online Access: https://hdl.handle.net/10356/180826
• Institution: Nanyang Technological University

We postulate generalized principles for determining catalytic descriptors like the adsorption energy of CO*, across interfacial active sites of gold catalysts having varying coordination numbers and differing proximity to the support. These principles are derived using Density Functional Theory (DFT...